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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-498.747075
Energy at 298.15K
HF Energy	-498.466276
Nuclear repulsion energy	45.287654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3041	7.93
2	A'	1486	1387	18.12
3	A'	868	810	34.54
4	A'	150	140	90.13
5	A"	3406	3181	0.12
6	A"	1038	969	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.120	0.000
Cl2	-0.004	-0.586	0.000
H3	0.050	1.625	0.949
H4	0.050	1.625	-0.949

	C1	Cl2	H3	H4
C1		1.7064	1.0759	1.0759
Cl2	1.7064		2.4066	2.4066
H3	1.0759	2.4066		1.8975
H4	1.0759	2.4066	1.8975

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: CCSD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-498.747076
Energy at 298.15K
HF Energy	-498.466249
Nuclear repulsion energy	45.292390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3042	7.70
2	A₁	1486	1387	18.25
3	A₁	868	811	34.28
4	B₁	42i	39i	92.88
5	B₂	3408	3183	0.08
6	B₂	1037	968	0.15

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.586
H3	0.949	-1.626
H4	-0.949	-1.626

	C1	Cl2	H3	H4
C1		1.7061	1.0758	1.0758
Cl2	1.7061		2.4073	2.4073
H3	1.0758	2.4073		1.8986
H4	1.0758	2.4073	1.8986

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.969		Br2	C1	H4	117.969
H3	C1	H4	123.715

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.062		Br2	C1	H4	118.062
H3	C1	H4	123.876

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: CCSD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)